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#1 Re: Multiwfn and wavefunction analysis » How do we calculate the local excitation and charge transfer ? » 2020-10-27 12:10:24
Thank you. The provided explanation cleared my doubts. I am working with Organic LEDs, mostly I will deal with organic molecular fragments like a Donor and Acceptor. I will try to explain with the following attachment, there are two local excitations(Donor and Acceptor) that can occur in the same molecule and a charge-transfer state. Could we really differentiate between those two local excitations?
Now there is one new topic that has been exploring in my field is "Reverse Intersystem Crossing (RISC) and Reverse Internal Conversion(RIC)". Is there any parameter that can calculate those results in the software?
#2 Multiwfn and wavefunction analysis » How do we calculate the local excitation and charge transfer ? » 2020-10-27 09:05:27
- Mvr2301
- Replies: 10
How does the software gives us the percentage of the local excitation and charge transfer of each excited state present in the system? Will it provide me any details of the RISC(from A-D) and RIC(From A-A) of a donor and acceptor molecule which will be helpful for OLED molecules? Why I am mentioning RISC and RIC is because I consider that RISC corresponds to the Charge transfer state and RIC refers to Local Excitation. What does the question mark indicates in the following attachment?
#3 Multiwfn and wavefunction analysis » Geometry of an Excited States of a molecule. » 2020-10-20 19:32:49
- Mvr2301
- Replies: 1
I am trying to study the geometry of the excited states of a molecule. How to perform and get the excited state bond length and angle using the Multiwfn?
Thank you.
#4 Multiwfn and wavefunction analysis » Electron and Hole Distribution and Molecular Orbitals? » 2020-10-18 20:00:37
- Mvr2301
- Replies: 2
I am running some theoretical calculations on Organic Molecules. The calculations were based on Gaussian and Multiwfn. I just want to know the difference between the Molecular orbitals (HOMO and LUMO) which were shown in the Gaussian software itself, and the electron-hole distribution. what is the advantage or information of hole-electron distribution of a molecule?
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